USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 340 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -1.57! K(o=-1.6!,f=-0.02) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0149 USER MOD Single : A 9 SER OG : rot 87:sc= -1.48! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -3.38! K(o=-3.4!,f=-0.88) USER MOD Single : A 18 ASN : amide:sc= -6.35! K(o=-6.3!,f=-3.5) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -2.69! K(o=-2.7!,f=-0.071) USER MOD Single : B 24 ASN : amide:sc= -0.531 X(o=-0.53,f=-0.21) USER MOD Single : B 25 GLN : amide:sc= -2.23 K(o=-2.2,f=-3.7!) USER MOD Single : B 26 HIS : no HD1:sc= -10.8! C(o=-11!,f=-14!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 45 TYR OH : rot -30:sc= -0.762 USER MOD Single : B 47 TYR OH : rot 180:sc= -0.577 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.321 2.870 0.789 1.00 0.00 N ATOM 11 CA ILE A 2 -4.908 3.035 0.345 1.00 0.00 C ATOM 12 C ILE A 2 -4.813 4.183 -0.661 1.00 0.00 C ATOM 13 O ILE A 2 -3.875 4.954 -0.653 1.00 0.00 O ATOM 14 CB ILE A 2 -4.429 1.735 -0.306 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.943 1.863 -0.669 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.240 1.457 -1.574 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.335 0.487 -0.999 1.00 0.00 C ATOM 0 HA ILE A 2 -4.280 3.264 1.206 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.566 0.912 0.395 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.830 2.529 -1.524 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.400 2.315 0.161 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.893 0.530 -2.032 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.295 1.363 -1.318 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.110 2.280 -2.277 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.282 0.606 -1.253 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.428 -0.169 -0.133 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.865 0.049 -1.845 1.00 0.00 H new ATOM 29 N VAL A 3 -5.778 4.300 -1.525 1.00 0.00 N ATOM 30 CA VAL A 3 -5.756 5.390 -2.532 1.00 0.00 C ATOM 31 C VAL A 3 -5.501 6.725 -1.844 1.00 0.00 C ATOM 32 O VAL A 3 -4.794 7.576 -2.347 1.00 0.00 O ATOM 33 CB VAL A 3 -7.114 5.440 -3.222 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.013 6.309 -4.465 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.537 4.024 -3.614 1.00 0.00 C ATOM 0 H VAL A 3 -6.588 3.682 -1.576 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.965 5.203 -3.258 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.856 5.862 -2.545 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.982 6.347 -4.962 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.711 7.317 -4.181 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.273 5.887 -5.145 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.508 4.058 -4.108 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.799 3.599 -4.294 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.606 3.404 -2.720 1.00 0.00 H new ATOM 45 N GLU A 4 -6.089 6.919 -0.703 1.00 0.00 N ATOM 46 CA GLU A 4 -5.905 8.208 0.018 1.00 0.00 C ATOM 47 C GLU A 4 -4.538 8.235 0.710 1.00 0.00 C ATOM 48 O GLU A 4 -3.992 9.283 0.981 1.00 0.00 O ATOM 49 CB GLU A 4 -7.014 8.365 1.062 1.00 0.00 C ATOM 50 CG GLU A 4 -8.347 7.913 0.460 1.00 0.00 C ATOM 51 CD GLU A 4 -9.498 8.397 1.343 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.861 9.556 1.227 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.998 7.601 2.120 1.00 0.00 O ATOM 0 H GLU A 4 -6.691 6.241 -0.235 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.954 9.029 -0.697 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.782 7.772 1.947 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.081 9.404 1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.456 8.312 -0.548 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.371 6.826 0.377 1.00 0.00 H new ATOM 60 N GLN A 5 -3.983 7.093 1.008 1.00 0.00 N ATOM 61 CA GLN A 5 -2.655 7.063 1.691 1.00 0.00 C ATOM 62 C GLN A 5 -1.531 7.014 0.654 1.00 0.00 C ATOM 63 O GLN A 5 -0.400 7.354 0.940 1.00 0.00 O ATOM 64 CB GLN A 5 -2.572 5.821 2.580 1.00 0.00 C ATOM 65 CG GLN A 5 -3.570 5.952 3.731 1.00 0.00 C ATOM 66 CD GLN A 5 -3.321 4.842 4.753 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.004 4.756 5.754 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.363 3.984 4.541 1.00 0.00 N ATOM 0 H GLN A 5 -4.390 6.179 0.809 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.545 7.963 2.296 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.789 4.927 1.996 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.561 5.708 2.972 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.467 6.928 4.206 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.590 5.889 3.351 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.790 4.057 3.700 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.186 3.240 5.216 1.00 0.00 H new ATOM 77 N CYS A 6 -1.824 6.568 -0.543 1.00 0.00 N ATOM 78 CA CYS A 6 -0.772 6.464 -1.595 1.00 0.00 C ATOM 79 C CYS A 6 -0.914 7.591 -2.628 1.00 0.00 C ATOM 80 O CYS A 6 0.062 8.023 -3.209 1.00 0.00 O ATOM 81 CB CYS A 6 -0.946 5.122 -2.299 1.00 0.00 C ATOM 82 SG CYS A 6 -0.345 3.766 -1.254 1.00 0.00 S ATOM 0 H CYS A 6 -2.754 6.270 -0.836 1.00 0.00 H new ATOM 0 HA CYS A 6 0.212 6.546 -1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.998 4.965 -2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.402 5.128 -3.244 1.00 0.00 H new ATOM 87 N CYS A 7 -2.109 8.066 -2.874 1.00 0.00 N ATOM 88 CA CYS A 7 -2.292 9.159 -3.887 1.00 0.00 C ATOM 89 C CYS A 7 -2.387 10.510 -3.181 1.00 0.00 C ATOM 90 O CYS A 7 -1.521 11.351 -3.317 1.00 0.00 O ATOM 91 CB CYS A 7 -3.572 8.897 -4.688 1.00 0.00 C ATOM 92 SG CYS A 7 -3.583 9.890 -6.212 1.00 0.00 S ATOM 0 H CYS A 7 -2.965 7.748 -2.421 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.438 9.175 -4.564 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.643 7.838 -4.936 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.444 9.141 -4.081 1.00 0.00 H new ATOM 97 N THR A 8 -3.419 10.727 -2.418 1.00 0.00 N ATOM 98 CA THR A 8 -3.545 12.016 -1.702 1.00 0.00 C ATOM 99 C THR A 8 -2.312 12.192 -0.833 1.00 0.00 C ATOM 100 O THR A 8 -2.086 13.227 -0.237 1.00 0.00 O ATOM 101 CB THR A 8 -4.779 11.964 -0.806 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.875 11.429 -1.535 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.116 13.366 -0.330 1.00 0.00 C ATOM 0 H THR A 8 -4.179 10.065 -2.261 1.00 0.00 H new ATOM 0 HA THR A 8 -3.637 12.841 -2.408 1.00 0.00 H new ATOM 0 HB THR A 8 -4.577 11.328 0.056 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.666 11.395 -0.958 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.997 13.331 0.310 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.275 13.771 0.232 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.318 14.004 -1.191 1.00 0.00 H new ATOM 111 N SER A 9 -1.531 11.162 -0.736 1.00 0.00 N ATOM 112 CA SER A 9 -0.327 11.218 0.114 1.00 0.00 C ATOM 113 C SER A 9 0.620 10.088 -0.303 1.00 0.00 C ATOM 114 O SER A 9 0.349 9.369 -1.239 1.00 0.00 O ATOM 115 CB SER A 9 -0.784 11.032 1.559 1.00 0.00 C ATOM 116 OG SER A 9 -2.041 11.674 1.732 1.00 0.00 O ATOM 0 H SER A 9 -1.680 10.274 -1.216 1.00 0.00 H new ATOM 0 HA SER A 9 0.199 12.167 0.010 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.867 9.971 1.794 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.048 11.453 2.244 1.00 0.00 H new ATOM 0 HG SER A 9 -2.760 11.057 1.483 1.00 0.00 H new ATOM 122 N ILE A 10 1.723 9.920 0.380 1.00 0.00 N ATOM 123 CA ILE A 10 2.682 8.826 0.021 1.00 0.00 C ATOM 124 C ILE A 10 2.584 7.718 1.072 1.00 0.00 C ATOM 125 O ILE A 10 2.495 7.980 2.255 1.00 0.00 O ATOM 126 CB ILE A 10 4.101 9.394 -0.009 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.137 10.606 -0.941 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.090 8.338 -0.517 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.527 11.260 -0.913 1.00 0.00 C ATOM 0 H ILE A 10 2.004 10.495 1.175 1.00 0.00 H new ATOM 0 HA ILE A 10 2.439 8.417 -0.960 1.00 0.00 H new ATOM 0 HB ILE A 10 4.386 9.688 1.001 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.893 10.299 -1.958 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.381 11.330 -0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.095 8.759 -0.532 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.069 7.472 0.144 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.810 8.032 -1.525 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.537 12.121 -1.581 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.756 11.585 0.102 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.275 10.538 -1.240 1.00 0.00 H new ATOM 141 N CYS A 11 2.590 6.479 0.644 1.00 0.00 N ATOM 142 CA CYS A 11 2.485 5.336 1.609 1.00 0.00 C ATOM 143 C CYS A 11 3.855 4.673 1.785 1.00 0.00 C ATOM 144 O CYS A 11 4.716 4.756 0.932 1.00 0.00 O ATOM 145 CB CYS A 11 1.483 4.302 1.067 1.00 0.00 C ATOM 146 SG CYS A 11 1.541 4.277 -0.740 1.00 0.00 S ATOM 0 H CYS A 11 2.663 6.207 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 11 2.142 5.711 2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.719 3.313 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.476 4.547 1.404 1.00 0.00 H new ATOM 151 N SER A 12 4.048 4.000 2.891 1.00 0.00 N ATOM 152 CA SER A 12 5.343 3.304 3.145 1.00 0.00 C ATOM 153 C SER A 12 5.178 1.822 2.820 1.00 0.00 C ATOM 154 O SER A 12 4.112 1.259 2.978 1.00 0.00 O ATOM 155 CB SER A 12 5.728 3.462 4.616 1.00 0.00 C ATOM 156 OG SER A 12 6.106 4.810 4.861 1.00 0.00 O ATOM 0 H SER A 12 3.357 3.903 3.635 1.00 0.00 H new ATOM 0 HA SER A 12 6.124 3.737 2.520 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.889 3.186 5.255 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.551 2.791 4.862 1.00 0.00 H new ATOM 0 HG SER A 12 6.352 4.915 5.804 1.00 0.00 H new ATOM 162 N LEU A 13 6.221 1.189 2.360 1.00 0.00 N ATOM 163 CA LEU A 13 6.141 -0.254 2.013 1.00 0.00 C ATOM 164 C LEU A 13 5.371 -1.016 3.097 1.00 0.00 C ATOM 165 O LEU A 13 4.667 -1.960 2.819 1.00 0.00 O ATOM 166 CB LEU A 13 7.578 -0.799 1.901 1.00 0.00 C ATOM 167 CG LEU A 13 7.683 -1.863 0.797 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.396 -1.238 -0.587 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.098 -2.454 0.824 1.00 0.00 C ATOM 0 H LEU A 13 7.135 1.616 2.209 1.00 0.00 H new ATOM 0 HA LEU A 13 5.614 -0.385 1.068 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.265 0.020 1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.882 -1.230 2.855 1.00 0.00 H new ATOM 0 HG LEU A 13 6.946 -2.647 0.973 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.475 -2.006 -1.356 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.390 -0.818 -0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.120 -0.448 -0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.191 -3.212 0.046 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.826 -1.662 0.648 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.284 -2.908 1.797 1.00 0.00 H new ATOM 181 N TYR A 14 5.495 -0.620 4.329 1.00 0.00 N ATOM 182 CA TYR A 14 4.759 -1.352 5.397 1.00 0.00 C ATOM 183 C TYR A 14 3.255 -1.177 5.167 1.00 0.00 C ATOM 184 O TYR A 14 2.469 -2.068 5.419 1.00 0.00 O ATOM 185 CB TYR A 14 5.197 -0.821 6.785 1.00 0.00 C ATOM 186 CG TYR A 14 4.084 -0.049 7.466 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.159 1.337 7.571 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.990 -0.734 7.996 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.138 2.049 8.212 1.00 0.00 C ATOM 190 CE2 TYR A 14 1.966 -0.029 8.634 1.00 0.00 C ATOM 191 CZ TYR A 14 2.040 1.364 8.746 1.00 0.00 C ATOM 192 OH TYR A 14 1.031 2.062 9.379 1.00 0.00 O ATOM 0 H TYR A 14 6.064 0.166 4.642 1.00 0.00 H new ATOM 0 HA TYR A 14 4.989 -2.417 5.365 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.499 -1.657 7.416 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.069 -0.177 6.670 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.006 1.864 7.157 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.935 -1.809 7.913 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.197 3.124 8.294 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.117 -0.559 9.041 1.00 0.00 H new ATOM 0 HH TYR A 14 0.345 1.435 9.690 1.00 0.00 H new ATOM 202 N GLN A 15 2.852 -0.036 4.683 1.00 0.00 N ATOM 203 CA GLN A 15 1.409 0.189 4.432 1.00 0.00 C ATOM 204 C GLN A 15 1.040 -0.505 3.124 1.00 0.00 C ATOM 205 O GLN A 15 -0.078 -0.924 2.926 1.00 0.00 O ATOM 206 CB GLN A 15 1.128 1.686 4.306 1.00 0.00 C ATOM 207 CG GLN A 15 1.741 2.436 5.485 1.00 0.00 C ATOM 208 CD GLN A 15 1.563 3.937 5.268 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.967 4.737 6.087 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.968 4.352 4.185 1.00 0.00 N ATOM 0 H GLN A 15 3.462 0.748 4.452 1.00 0.00 H new ATOM 0 HA GLN A 15 0.821 -0.211 5.258 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.541 2.064 3.371 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.053 1.861 4.274 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.262 2.131 6.415 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.799 2.192 5.577 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.630 3.678 3.499 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.841 5.351 4.024 1.00 0.00 H new ATOM 219 N LEU A 16 1.984 -0.622 2.228 1.00 0.00 N ATOM 220 CA LEU A 16 1.713 -1.284 0.929 1.00 0.00 C ATOM 221 C LEU A 16 1.682 -2.800 1.142 1.00 0.00 C ATOM 222 O LEU A 16 0.763 -3.478 0.729 1.00 0.00 O ATOM 223 CB LEU A 16 2.842 -0.901 -0.048 1.00 0.00 C ATOM 224 CG LEU A 16 2.326 -0.816 -1.494 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.210 0.239 -1.608 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.492 -0.459 -2.442 1.00 0.00 C ATOM 0 H LEU A 16 2.938 -0.282 2.347 1.00 0.00 H new ATOM 0 HA LEU A 16 0.753 -0.967 0.520 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.269 0.058 0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.643 -1.638 0.012 1.00 0.00 H new ATOM 0 HG LEU A 16 1.915 -1.785 -1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.857 0.285 -2.638 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.383 -0.034 -0.953 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.599 1.214 -1.314 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.123 -0.400 -3.466 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.915 0.503 -2.152 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.262 -1.228 -2.378 1.00 0.00 H new ATOM 238 N GLU A 17 2.676 -3.330 1.797 1.00 0.00 N ATOM 239 CA GLU A 17 2.697 -4.797 2.050 1.00 0.00 C ATOM 240 C GLU A 17 1.478 -5.149 2.896 1.00 0.00 C ATOM 241 O GLU A 17 0.992 -6.262 2.896 1.00 0.00 O ATOM 242 CB GLU A 17 3.964 -5.168 2.831 1.00 0.00 C ATOM 243 CG GLU A 17 5.212 -4.761 2.037 1.00 0.00 C ATOM 244 CD GLU A 17 6.402 -4.594 2.986 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.352 -5.348 2.853 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.343 -3.714 3.829 1.00 0.00 O ATOM 0 H GLU A 17 3.473 -2.812 2.167 1.00 0.00 H new ATOM 0 HA GLU A 17 2.684 -5.339 1.105 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.962 -4.670 3.800 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.980 -6.241 3.024 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.438 -5.517 1.286 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.027 -3.828 1.504 1.00 0.00 H new ATOM 253 N ASN A 18 1.001 -4.187 3.628 1.00 0.00 N ATOM 254 CA ASN A 18 -0.177 -4.400 4.512 1.00 0.00 C ATOM 255 C ASN A 18 -1.402 -4.818 3.674 1.00 0.00 C ATOM 256 O ASN A 18 -2.201 -5.626 4.104 1.00 0.00 O ATOM 257 CB ASN A 18 -0.437 -3.077 5.265 1.00 0.00 C ATOM 258 CG ASN A 18 0.055 -3.159 6.704 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.128 -4.160 7.367 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.675 -2.141 7.217 1.00 0.00 N ATOM 0 H ASN A 18 1.385 -3.242 3.653 1.00 0.00 H new ATOM 0 HA ASN A 18 0.011 -5.201 5.227 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.066 -2.258 4.752 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.504 -2.852 5.254 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.010 -2.180 8.180 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.827 -1.302 6.658 1.00 0.00 H new ATOM 267 N TYR A 19 -1.559 -4.292 2.483 1.00 0.00 N ATOM 268 CA TYR A 19 -2.736 -4.692 1.647 1.00 0.00 C ATOM 269 C TYR A 19 -2.411 -5.991 0.917 1.00 0.00 C ATOM 270 O TYR A 19 -3.213 -6.514 0.168 1.00 0.00 O ATOM 271 CB TYR A 19 -3.042 -3.593 0.629 1.00 0.00 C ATOM 272 CG TYR A 19 -3.399 -2.327 1.367 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.694 -2.138 1.864 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.427 -1.346 1.559 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.013 -0.962 2.557 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.743 -0.169 2.249 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.036 0.022 2.749 1.00 0.00 C ATOM 278 OH TYR A 19 -4.348 1.181 3.430 1.00 0.00 O ATOM 0 H TYR A 19 -0.931 -3.610 2.057 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.607 -4.838 2.286 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.178 -3.424 -0.013 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.865 -3.897 -0.018 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.447 -2.898 1.714 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.429 -1.494 1.175 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.011 -0.815 2.942 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.989 0.591 2.395 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.556 1.757 3.475 1.00 0.00 H new ATOM 288 N CYS A 20 -1.232 -6.514 1.134 1.00 0.00 N ATOM 289 CA CYS A 20 -0.818 -7.782 0.466 1.00 0.00 C ATOM 290 C CYS A 20 -0.821 -8.925 1.481 1.00 0.00 C ATOM 291 O CYS A 20 -0.530 -8.739 2.646 1.00 0.00 O ATOM 292 CB CYS A 20 0.584 -7.602 -0.103 1.00 0.00 C ATOM 293 SG CYS A 20 1.268 -9.212 -0.566 1.00 0.00 S ATOM 0 H CYS A 20 -0.530 -6.110 1.754 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.515 -8.022 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.552 -6.946 -0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.227 -7.122 0.635 1.00 0.00 H new ATOM 298 N ASN A 21 -1.151 -10.108 1.042 1.00 0.00 N ATOM 299 CA ASN A 21 -1.178 -11.269 1.964 1.00 0.00 C ATOM 300 C ASN A 21 0.114 -11.311 2.783 1.00 0.00 C ATOM 301 O ASN A 21 1.108 -11.789 2.262 1.00 0.00 O ATOM 302 CB ASN A 21 -1.301 -12.545 1.136 1.00 0.00 C ATOM 303 CG ASN A 21 -2.667 -12.600 0.481 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.988 -13.546 -0.211 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.492 -11.622 0.667 1.00 0.00 N ATOM 306 OXT ASN A 21 0.087 -10.863 3.918 1.00 0.00 O ATOM 0 H ASN A 21 -1.404 -10.318 0.076 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.024 -11.182 2.645 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.521 -12.573 0.375 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.157 -13.418 1.772 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.415 -11.643 0.233 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.220 -10.829 1.248 1.00 0.00 H new ATOM 314 N PHE B 22 12.032 1.595 -0.353 1.00 0.00 N ATOM 315 CA PHE B 22 11.137 2.004 -1.472 1.00 0.00 C ATOM 316 C PHE B 22 10.996 3.530 -1.468 1.00 0.00 C ATOM 317 O PHE B 22 10.576 4.120 -0.492 1.00 0.00 O ATOM 318 CB PHE B 22 9.758 1.342 -1.282 1.00 0.00 C ATOM 319 CG PHE B 22 9.079 1.154 -2.622 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.225 2.144 -3.125 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.302 -0.017 -3.357 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.596 1.961 -4.363 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.674 -0.198 -4.594 1.00 0.00 C ATOM 324 CZ PHE B 22 7.821 0.791 -5.097 1.00 0.00 C ATOM 0 HA PHE B 22 11.557 1.686 -2.426 1.00 0.00 H new ATOM 0 HB2 PHE B 22 9.874 0.378 -0.787 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.136 1.960 -0.634 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.052 3.047 -2.559 1.00 0.00 H new ATOM 0 HD2 PHE B 22 9.959 -0.781 -2.969 1.00 0.00 H new ATOM 0 HE1 PHE B 22 6.937 2.723 -4.751 1.00 0.00 H new ATOM 0 HE2 PHE B 22 8.847 -1.101 -5.161 1.00 0.00 H new ATOM 0 HZ PHE B 22 7.336 0.651 -6.052 1.00 0.00 H new ATOM 336 N VAL B 23 11.347 4.175 -2.547 1.00 0.00 N ATOM 337 CA VAL B 23 11.236 5.661 -2.595 1.00 0.00 C ATOM 338 C VAL B 23 9.863 6.093 -2.082 1.00 0.00 C ATOM 339 O VAL B 23 8.922 5.323 -2.078 1.00 0.00 O ATOM 340 CB VAL B 23 11.409 6.147 -4.035 1.00 0.00 C ATOM 341 CG1 VAL B 23 10.236 5.653 -4.887 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.437 7.679 -4.050 1.00 0.00 C ATOM 0 H VAL B 23 11.705 3.738 -3.396 1.00 0.00 H new ATOM 0 HA VAL B 23 12.014 6.095 -1.967 1.00 0.00 H new ATOM 0 HB VAL B 23 12.342 5.757 -4.442 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.360 6.000 -5.913 1.00 0.00 H new ATOM 0 HG12 VAL B 23 10.210 4.563 -4.873 1.00 0.00 H new ATOM 0 HG13 VAL B 23 9.302 6.044 -4.482 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.560 8.031 -5.074 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.501 8.064 -3.644 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.269 8.034 -3.442 1.00 0.00 H new ATOM 352 N ASN B 24 9.743 7.325 -1.654 1.00 0.00 N ATOM 353 CA ASN B 24 8.434 7.836 -1.138 1.00 0.00 C ATOM 354 C ASN B 24 7.830 8.797 -2.169 1.00 0.00 C ATOM 355 O ASN B 24 8.063 9.989 -2.131 1.00 0.00 O ATOM 356 CB ASN B 24 8.650 8.570 0.211 1.00 0.00 C ATOM 357 CG ASN B 24 10.146 8.724 0.503 1.00 0.00 C ATOM 358 OD1 ASN B 24 10.697 9.798 0.364 1.00 0.00 O ATOM 359 ND2 ASN B 24 10.829 7.687 0.905 1.00 0.00 N ATOM 0 H ASN B 24 10.503 8.005 -1.640 1.00 0.00 H new ATOM 0 HA ASN B 24 7.752 7.001 -0.976 1.00 0.00 H new ATOM 0 HB2 ASN B 24 8.177 9.551 0.178 1.00 0.00 H new ATOM 0 HB3 ASN B 24 8.172 8.012 1.016 1.00 0.00 H new ATOM 0 HD21 ASN B 24 11.826 7.778 1.103 1.00 0.00 H new ATOM 0 HD22 ASN B 24 10.366 6.786 1.022 1.00 0.00 H new ATOM 366 N GLN B 25 7.055 8.280 -3.086 1.00 0.00 N ATOM 367 CA GLN B 25 6.419 9.129 -4.128 1.00 0.00 C ATOM 368 C GLN B 25 4.911 8.873 -4.151 1.00 0.00 C ATOM 369 O GLN B 25 4.457 7.759 -3.982 1.00 0.00 O ATOM 370 CB GLN B 25 7.004 8.771 -5.487 1.00 0.00 C ATOM 371 CG GLN B 25 6.858 7.270 -5.738 1.00 0.00 C ATOM 372 CD GLN B 25 7.820 6.846 -6.836 1.00 0.00 C ATOM 373 OE1 GLN B 25 8.307 5.733 -6.846 1.00 0.00 O ATOM 374 NE2 GLN B 25 8.113 7.698 -7.770 1.00 0.00 N ATOM 0 H GLN B 25 6.834 7.287 -3.155 1.00 0.00 H new ATOM 0 HA GLN B 25 6.606 10.179 -3.905 1.00 0.00 H new ATOM 0 HB2 GLN B 25 6.494 9.331 -6.271 1.00 0.00 H new ATOM 0 HB3 GLN B 25 8.056 9.054 -5.526 1.00 0.00 H new ATOM 0 HG2 GLN B 25 7.066 6.715 -4.823 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.833 7.036 -6.027 1.00 0.00 H new ATOM 0 HE21 GLN B 25 7.701 8.631 -7.757 1.00 0.00 H new ATOM 0 HE22 GLN B 25 8.755 7.435 -8.517 1.00 0.00 H new ATOM 383 N HIS B 26 4.133 9.901 -4.352 1.00 0.00 N ATOM 384 CA HIS B 26 2.658 9.730 -4.381 1.00 0.00 C ATOM 385 C HIS B 26 2.239 8.889 -5.586 1.00 0.00 C ATOM 386 O HIS B 26 2.327 9.321 -6.719 1.00 0.00 O ATOM 387 CB HIS B 26 2.013 11.109 -4.481 1.00 0.00 C ATOM 388 CG HIS B 26 2.707 12.036 -3.538 1.00 0.00 C ATOM 389 ND1 HIS B 26 4.038 12.397 -3.678 1.00 0.00 N ATOM 390 CD2 HIS B 26 2.269 12.657 -2.415 1.00 0.00 C ATOM 391 CE1 HIS B 26 4.341 13.205 -2.645 1.00 0.00 C ATOM 392 NE2 HIS B 26 3.293 13.397 -1.853 1.00 0.00 N ATOM 0 H HIS B 26 4.460 10.856 -4.498 1.00 0.00 H new ATOM 0 HA HIS B 26 2.336 9.220 -3.473 1.00 0.00 H new ATOM 0 HB2 HIS B 26 2.085 11.486 -5.501 1.00 0.00 H new ATOM 0 HB3 HIS B 26 0.952 11.048 -4.238 1.00 0.00 H new ATOM 0 HD2 HIS B 26 1.267 12.584 -2.018 1.00 0.00 H new ATOM 0 HE1 HIS B 26 5.315 13.642 -2.481 1.00 0.00 H new ATOM 0 HE2 HIS B 26 3.252 13.969 -1.009 1.00 0.00 H new ATOM 401 N LEU B 27 1.776 7.693 -5.349 1.00 0.00 N ATOM 402 CA LEU B 27 1.340 6.819 -6.474 1.00 0.00 C ATOM 403 C LEU B 27 -0.146 7.033 -6.749 1.00 0.00 C ATOM 404 O LEU B 27 -0.922 7.318 -5.861 1.00 0.00 O ATOM 405 CB LEU B 27 1.547 5.351 -6.106 1.00 0.00 C ATOM 406 CG LEU B 27 2.945 5.131 -5.512 1.00 0.00 C ATOM 407 CD1 LEU B 27 2.984 3.782 -4.797 1.00 0.00 C ATOM 408 CD2 LEU B 27 3.981 5.136 -6.636 1.00 0.00 C ATOM 0 H LEU B 27 1.680 7.282 -4.421 1.00 0.00 H new ATOM 0 HA LEU B 27 1.929 7.072 -7.355 1.00 0.00 H new ATOM 0 HB2 LEU B 27 0.788 5.041 -5.387 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.421 4.728 -6.991 1.00 0.00 H new ATOM 0 HG LEU B 27 3.170 5.929 -4.804 1.00 0.00 H new ATOM 0 HD11 LEU B 27 3.976 3.623 -4.374 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.243 3.772 -3.998 1.00 0.00 H new ATOM 0 HD13 LEU B 27 2.761 2.987 -5.508 1.00 0.00 H new ATOM 0 HD21 LEU B 27 4.975 4.980 -6.216 1.00 0.00 H new ATOM 0 HD22 LEU B 27 3.756 4.337 -7.342 1.00 0.00 H new ATOM 0 HD23 LEU B 27 3.952 6.095 -7.153 1.00 0.00 H new ATOM 420 N CYS B 28 -0.544 6.864 -7.974 1.00 0.00 N ATOM 421 CA CYS B 28 -1.975 7.025 -8.340 1.00 0.00 C ATOM 422 C CYS B 28 -2.235 6.218 -9.612 1.00 0.00 C ATOM 423 O CYS B 28 -1.351 5.560 -10.124 1.00 0.00 O ATOM 424 CB CYS B 28 -2.282 8.502 -8.595 1.00 0.00 C ATOM 425 SG CYS B 28 -1.829 9.484 -7.142 1.00 0.00 S ATOM 0 H CYS B 28 0.070 6.617 -8.750 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.613 6.671 -7.530 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.731 8.852 -9.468 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -3.342 8.630 -8.815 1.00 0.00 H new ATOM 430 N GLY B 29 -3.429 6.251 -10.131 1.00 0.00 N ATOM 431 CA GLY B 29 -3.709 5.471 -11.369 1.00 0.00 C ATOM 432 C GLY B 29 -3.247 4.028 -11.170 1.00 0.00 C ATOM 433 O GLY B 29 -3.350 3.476 -10.092 1.00 0.00 O ATOM 0 H GLY B 29 -4.217 6.779 -9.757 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.775 5.496 -11.595 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -3.192 5.917 -12.219 1.00 0.00 H new ATOM 437 N SER B 30 -2.741 3.412 -12.199 1.00 0.00 N ATOM 438 CA SER B 30 -2.275 2.002 -12.065 1.00 0.00 C ATOM 439 C SER B 30 -0.905 1.969 -11.376 1.00 0.00 C ATOM 440 O SER B 30 -0.494 0.952 -10.853 1.00 0.00 O ATOM 441 CB SER B 30 -2.174 1.358 -13.449 1.00 0.00 C ATOM 442 OG SER B 30 -3.274 1.781 -14.244 1.00 0.00 O ATOM 0 H SER B 30 -2.629 3.821 -13.127 1.00 0.00 H new ATOM 0 HA SER B 30 -2.991 1.445 -11.461 1.00 0.00 H new ATOM 0 HB2 SER B 30 -1.236 1.640 -13.926 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.172 0.272 -13.358 1.00 0.00 H new ATOM 0 HG SER B 30 -3.212 1.372 -15.132 1.00 0.00 H new ATOM 448 N ASP B 31 -0.197 3.071 -11.361 1.00 0.00 N ATOM 449 CA ASP B 31 1.142 3.091 -10.689 1.00 0.00 C ATOM 450 C ASP B 31 1.008 2.438 -9.316 1.00 0.00 C ATOM 451 O ASP B 31 1.672 1.472 -8.997 1.00 0.00 O ATOM 452 CB ASP B 31 1.609 4.540 -10.510 1.00 0.00 C ATOM 453 CG ASP B 31 1.538 5.271 -11.852 1.00 0.00 C ATOM 454 OD1 ASP B 31 1.874 4.661 -12.854 1.00 0.00 O ATOM 455 OD2 ASP B 31 1.150 6.427 -11.855 1.00 0.00 O ATOM 0 H ASP B 31 -0.485 3.954 -11.782 1.00 0.00 H new ATOM 0 HA ASP B 31 1.867 2.551 -11.298 1.00 0.00 H new ATOM 0 HB2 ASP B 31 0.983 5.046 -9.775 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.629 4.559 -10.127 1.00 0.00 H new ATOM 460 N LEU B 32 0.129 2.959 -8.515 1.00 0.00 N ATOM 461 CA LEU B 32 -0.104 2.391 -7.164 1.00 0.00 C ATOM 462 C LEU B 32 -0.316 0.884 -7.288 1.00 0.00 C ATOM 463 O LEU B 32 0.382 0.096 -6.681 1.00 0.00 O ATOM 464 CB LEU B 32 -1.358 3.052 -6.599 1.00 0.00 C ATOM 465 CG LEU B 32 -1.817 2.352 -5.323 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.655 2.260 -4.322 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.961 3.167 -4.726 1.00 0.00 C ATOM 0 H LEU B 32 -0.448 3.769 -8.743 1.00 0.00 H new ATOM 0 HA LEU B 32 0.746 2.572 -6.507 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -1.157 4.103 -6.390 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -2.155 3.022 -7.342 1.00 0.00 H new ATOM 0 HG LEU B 32 -2.151 1.339 -5.547 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.994 1.759 -3.416 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.163 1.693 -4.766 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.308 3.263 -4.074 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.310 2.689 -3.811 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.610 4.174 -4.498 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.781 3.222 -5.442 1.00 0.00 H new ATOM 479 N VAL B 33 -1.270 0.475 -8.077 1.00 0.00 N ATOM 480 CA VAL B 33 -1.517 -0.982 -8.244 1.00 0.00 C ATOM 481 C VAL B 33 -0.212 -1.670 -8.590 1.00 0.00 C ATOM 482 O VAL B 33 0.244 -2.556 -7.896 1.00 0.00 O ATOM 483 CB VAL B 33 -2.497 -1.214 -9.399 1.00 0.00 C ATOM 484 CG1 VAL B 33 -2.431 -2.685 -9.852 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.907 -0.878 -8.932 1.00 0.00 C ATOM 0 H VAL B 33 -1.887 1.086 -8.612 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.930 -1.381 -7.317 1.00 0.00 H new ATOM 0 HB VAL B 33 -2.230 -0.574 -10.240 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -3.130 -2.844 -10.673 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.420 -2.918 -10.185 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.697 -3.335 -9.018 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.610 -1.041 -9.749 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -4.174 -1.518 -8.091 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.948 0.166 -8.621 1.00 0.00 H new ATOM 495 N GLU B 34 0.368 -1.277 -9.690 1.00 0.00 N ATOM 496 CA GLU B 34 1.626 -1.894 -10.145 1.00 0.00 C ATOM 497 C GLU B 34 2.546 -2.109 -8.948 1.00 0.00 C ATOM 498 O GLU B 34 3.158 -3.146 -8.800 1.00 0.00 O ATOM 499 CB GLU B 34 2.271 -0.954 -11.153 1.00 0.00 C ATOM 500 CG GLU B 34 1.642 -1.161 -12.541 1.00 0.00 C ATOM 501 CD GLU B 34 2.321 -2.336 -13.253 1.00 0.00 C ATOM 502 OE1 GLU B 34 1.614 -3.241 -13.664 1.00 0.00 O ATOM 503 OE2 GLU B 34 3.535 -2.309 -13.374 1.00 0.00 O ATOM 0 H GLU B 34 0.010 -0.540 -10.298 1.00 0.00 H new ATOM 0 HA GLU B 34 1.439 -2.861 -10.611 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.139 0.080 -10.835 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.344 -1.138 -11.200 1.00 0.00 H new ATOM 0 HG2 GLU B 34 0.574 -1.354 -12.440 1.00 0.00 H new ATOM 0 HG3 GLU B 34 1.747 -0.254 -13.136 1.00 0.00 H new ATOM 510 N ALA B 35 2.617 -1.144 -8.077 1.00 0.00 N ATOM 511 CA ALA B 35 3.467 -1.307 -6.877 1.00 0.00 C ATOM 512 C ALA B 35 2.995 -2.550 -6.136 1.00 0.00 C ATOM 513 O ALA B 35 3.726 -3.497 -5.983 1.00 0.00 O ATOM 514 CB ALA B 35 3.332 -0.072 -5.989 1.00 0.00 C ATOM 0 H ALA B 35 2.124 -0.254 -8.147 1.00 0.00 H new ATOM 0 HA ALA B 35 4.515 -1.417 -7.154 1.00 0.00 H new ATOM 0 HB1 ALA B 35 3.957 -0.190 -5.104 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.650 0.811 -6.543 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.292 0.046 -5.685 1.00 0.00 H new ATOM 520 N LEU B 36 1.766 -2.583 -5.703 1.00 0.00 N ATOM 521 CA LEU B 36 1.275 -3.805 -5.010 1.00 0.00 C ATOM 522 C LEU B 36 1.595 -5.007 -5.888 1.00 0.00 C ATOM 523 O LEU B 36 2.163 -5.986 -5.447 1.00 0.00 O ATOM 524 CB LEU B 36 -0.237 -3.724 -4.816 1.00 0.00 C ATOM 525 CG LEU B 36 -0.583 -2.622 -3.801 1.00 0.00 C ATOM 526 CD1 LEU B 36 -2.019 -2.159 -4.025 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.468 -3.168 -2.377 1.00 0.00 C ATOM 0 H LEU B 36 1.088 -1.827 -5.797 1.00 0.00 H new ATOM 0 HA LEU B 36 1.755 -3.895 -4.035 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.723 -3.516 -5.769 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.618 -4.683 -4.466 1.00 0.00 H new ATOM 0 HG LEU B 36 0.109 -1.791 -3.935 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.266 -1.378 -3.306 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -2.121 -1.767 -5.037 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.698 -3.001 -3.892 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.715 -2.381 -1.664 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.159 -4.002 -2.250 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.551 -3.511 -2.200 1.00 0.00 H new ATOM 539 N TYR B 37 1.258 -4.922 -7.144 1.00 0.00 N ATOM 540 CA TYR B 37 1.567 -6.038 -8.069 1.00 0.00 C ATOM 541 C TYR B 37 3.061 -6.344 -7.941 1.00 0.00 C ATOM 542 O TYR B 37 3.511 -7.448 -8.168 1.00 0.00 O ATOM 543 CB TYR B 37 1.228 -5.606 -9.501 1.00 0.00 C ATOM 544 CG TYR B 37 1.159 -6.819 -10.397 1.00 0.00 C ATOM 545 CD1 TYR B 37 -0.074 -7.430 -10.654 1.00 0.00 C ATOM 546 CD2 TYR B 37 2.328 -7.332 -10.971 1.00 0.00 C ATOM 547 CE1 TYR B 37 -0.137 -8.556 -11.484 1.00 0.00 C ATOM 548 CE2 TYR B 37 2.265 -8.457 -11.801 1.00 0.00 C ATOM 549 CZ TYR B 37 1.032 -9.069 -12.058 1.00 0.00 C ATOM 550 OH TYR B 37 0.970 -10.178 -12.877 1.00 0.00 O ATOM 0 H TYR B 37 0.781 -4.126 -7.567 1.00 0.00 H new ATOM 0 HA TYR B 37 0.985 -6.927 -7.828 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.275 -5.077 -9.515 1.00 0.00 H new ATOM 0 HB3 TYR B 37 1.983 -4.912 -9.870 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.976 -7.033 -10.212 1.00 0.00 H new ATOM 0 HD2 TYR B 37 3.279 -6.860 -10.773 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -1.088 -9.029 -11.681 1.00 0.00 H new ATOM 0 HE2 TYR B 37 3.167 -8.853 -12.243 1.00 0.00 H new ATOM 0 HH TYR B 37 1.870 -10.402 -13.193 1.00 0.00 H new ATOM 560 N LEU B 38 3.823 -5.355 -7.552 1.00 0.00 N ATOM 561 CA LEU B 38 5.286 -5.534 -7.365 1.00 0.00 C ATOM 562 C LEU B 38 5.534 -6.083 -5.951 1.00 0.00 C ATOM 563 O LEU B 38 6.030 -7.176 -5.766 1.00 0.00 O ATOM 564 CB LEU B 38 5.944 -4.152 -7.524 1.00 0.00 C ATOM 565 CG LEU B 38 7.383 -4.266 -8.031 1.00 0.00 C ATOM 566 CD1 LEU B 38 7.398 -4.477 -9.547 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.112 -2.962 -7.707 1.00 0.00 C ATOM 0 H LEU B 38 3.482 -4.414 -7.353 1.00 0.00 H new ATOM 0 HA LEU B 38 5.703 -6.230 -8.093 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.360 -3.549 -8.219 1.00 0.00 H new ATOM 0 HB3 LEU B 38 5.936 -3.632 -6.566 1.00 0.00 H new ATOM 0 HG LEU B 38 7.871 -5.114 -7.551 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.429 -4.556 -9.893 1.00 0.00 H new ATOM 0 HD12 LEU B 38 6.861 -5.394 -9.792 1.00 0.00 H new ATOM 0 HD13 LEU B 38 6.915 -3.632 -10.037 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.141 -3.023 -8.061 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.607 -2.131 -8.200 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.108 -2.801 -6.629 1.00 0.00 H new ATOM 579 N VAL B 39 5.176 -5.312 -4.958 1.00 0.00 N ATOM 580 CA VAL B 39 5.359 -5.734 -3.542 1.00 0.00 C ATOM 581 C VAL B 39 4.766 -7.125 -3.326 1.00 0.00 C ATOM 582 O VAL B 39 5.425 -8.028 -2.849 1.00 0.00 O ATOM 583 CB VAL B 39 4.629 -4.729 -2.634 1.00 0.00 C ATOM 584 CG1 VAL B 39 4.826 -5.090 -1.168 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.183 -3.331 -2.865 1.00 0.00 C ATOM 0 H VAL B 39 4.756 -4.390 -5.074 1.00 0.00 H new ATOM 0 HA VAL B 39 6.423 -5.762 -3.305 1.00 0.00 H new ATOM 0 HB VAL B 39 3.567 -4.760 -2.876 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.302 -4.368 -0.542 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.428 -6.087 -0.982 1.00 0.00 H new ATOM 0 HG13 VAL B 39 5.889 -5.074 -0.929 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.663 -2.622 -2.220 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.248 -3.319 -2.633 1.00 0.00 H new ATOM 0 HG23 VAL B 39 5.035 -3.049 -3.907 1.00 0.00 H new ATOM 595 N CYS B 40 3.517 -7.291 -3.643 1.00 0.00 N ATOM 596 CA CYS B 40 2.856 -8.606 -3.426 1.00 0.00 C ATOM 597 C CYS B 40 3.297 -9.622 -4.485 1.00 0.00 C ATOM 598 O CYS B 40 3.356 -10.806 -4.227 1.00 0.00 O ATOM 599 CB CYS B 40 1.336 -8.398 -3.493 1.00 0.00 C ATOM 600 SG CYS B 40 0.501 -9.573 -2.398 1.00 0.00 S ATOM 0 H CYS B 40 2.920 -6.569 -4.046 1.00 0.00 H new ATOM 0 HA CYS B 40 3.141 -9.001 -2.451 1.00 0.00 H new ATOM 0 HB2 CYS B 40 1.087 -7.377 -3.202 1.00 0.00 H new ATOM 0 HB3 CYS B 40 0.987 -8.532 -4.517 1.00 0.00 H new ATOM 605 N GLY B 41 3.606 -9.186 -5.669 1.00 0.00 N ATOM 606 CA GLY B 41 4.032 -10.160 -6.714 1.00 0.00 C ATOM 607 C GLY B 41 3.036 -11.325 -6.765 1.00 0.00 C ATOM 608 O GLY B 41 1.900 -11.168 -7.166 1.00 0.00 O ATOM 0 H GLY B 41 3.584 -8.209 -5.960 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.082 -9.668 -7.685 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.032 -10.532 -6.493 1.00 0.00 H new ATOM 612 N GLU B 42 3.461 -12.494 -6.370 1.00 0.00 N ATOM 613 CA GLU B 42 2.563 -13.679 -6.397 1.00 0.00 C ATOM 614 C GLU B 42 1.691 -13.736 -5.134 1.00 0.00 C ATOM 615 O GLU B 42 0.637 -14.341 -5.125 1.00 0.00 O ATOM 616 CB GLU B 42 3.433 -14.933 -6.481 1.00 0.00 C ATOM 617 CG GLU B 42 2.561 -16.157 -6.735 1.00 0.00 C ATOM 618 CD GLU B 42 1.958 -16.079 -8.139 1.00 0.00 C ATOM 619 OE1 GLU B 42 2.708 -16.207 -9.092 1.00 0.00 O ATOM 620 OE2 GLU B 42 0.757 -15.891 -8.236 1.00 0.00 O ATOM 0 H GLU B 42 4.403 -12.679 -6.026 1.00 0.00 H new ATOM 0 HA GLU B 42 1.899 -13.612 -7.259 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.164 -14.825 -7.282 1.00 0.00 H new ATOM 0 HB3 GLU B 42 3.992 -15.061 -5.554 1.00 0.00 H new ATOM 0 HG2 GLU B 42 3.155 -17.066 -6.634 1.00 0.00 H new ATOM 0 HG3 GLU B 42 1.767 -16.210 -5.990 1.00 0.00 H new ATOM 627 N ARG B 43 2.123 -13.129 -4.066 1.00 0.00 N ATOM 628 CA ARG B 43 1.317 -13.174 -2.804 1.00 0.00 C ATOM 629 C ARG B 43 -0.125 -12.732 -3.086 1.00 0.00 C ATOM 630 O ARG B 43 -1.051 -13.147 -2.418 1.00 0.00 O ATOM 631 CB ARG B 43 1.952 -12.254 -1.743 1.00 0.00 C ATOM 632 CG ARG B 43 3.028 -12.997 -0.963 1.00 0.00 C ATOM 633 CD ARG B 43 3.594 -12.072 0.126 1.00 0.00 C ATOM 634 NE ARG B 43 5.038 -12.367 0.290 1.00 0.00 N ATOM 635 CZ ARG B 43 5.947 -11.702 -0.379 1.00 0.00 C ATOM 636 NH1 ARG B 43 7.210 -11.980 -0.208 1.00 0.00 N ATOM 637 NH2 ARG B 43 5.597 -10.771 -1.227 1.00 0.00 N ATOM 0 H ARG B 43 2.995 -12.604 -4.007 1.00 0.00 H new ATOM 0 HA ARG B 43 1.306 -14.197 -2.427 1.00 0.00 H new ATOM 0 HB2 ARG B 43 2.385 -11.378 -2.226 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.183 -11.894 -1.059 1.00 0.00 H new ATOM 0 HG2 ARG B 43 2.610 -13.897 -0.511 1.00 0.00 H new ATOM 0 HG3 ARG B 43 3.825 -13.318 -1.634 1.00 0.00 H new ATOM 0 HD2 ARG B 43 3.450 -11.028 -0.151 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.066 -12.228 1.067 1.00 0.00 H new ATOM 0 HE ARG B 43 5.329 -13.101 0.936 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.487 -12.713 0.445 1.00 0.00 H new ATOM 0 HH12 ARG B 43 7.921 -11.464 -0.727 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.610 -10.558 -1.372 1.00 0.00 H new ATOM 0 HH22 ARG B 43 6.311 -10.258 -1.744 1.00 0.00 H new ATOM 651 N GLY B 44 -0.321 -11.905 -4.068 1.00 0.00 N ATOM 652 CA GLY B 44 -1.706 -11.446 -4.393 1.00 0.00 C ATOM 653 C GLY B 44 -2.138 -10.341 -3.422 1.00 0.00 C ATOM 654 O GLY B 44 -2.030 -10.481 -2.217 1.00 0.00 O ATOM 0 H GLY B 44 0.414 -11.523 -4.663 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -1.743 -11.075 -5.417 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.399 -12.285 -4.332 1.00 0.00 H new ATOM 658 N TYR B 45 -2.631 -9.242 -3.945 1.00 0.00 N ATOM 659 CA TYR B 45 -3.082 -8.107 -3.081 1.00 0.00 C ATOM 660 C TYR B 45 -4.543 -7.799 -3.391 1.00 0.00 C ATOM 661 O TYR B 45 -5.137 -8.388 -4.273 1.00 0.00 O ATOM 662 CB TYR B 45 -2.242 -6.864 -3.395 1.00 0.00 C ATOM 663 CG TYR B 45 -2.408 -6.517 -4.852 1.00 0.00 C ATOM 664 CD1 TYR B 45 -3.245 -5.468 -5.243 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.718 -7.255 -5.812 1.00 0.00 C ATOM 666 CE1 TYR B 45 -3.392 -5.160 -6.598 1.00 0.00 C ATOM 667 CE2 TYR B 45 -1.861 -6.950 -7.170 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.700 -5.901 -7.564 1.00 0.00 C ATOM 669 OH TYR B 45 -2.846 -5.603 -8.903 1.00 0.00 O ATOM 0 H TYR B 45 -2.741 -9.083 -4.947 1.00 0.00 H new ATOM 0 HA TYR B 45 -2.966 -8.378 -2.032 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.558 -6.028 -2.770 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.192 -7.052 -3.170 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.778 -4.896 -4.498 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -1.071 -8.064 -5.507 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -4.039 -4.350 -6.900 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -1.325 -7.523 -7.913 1.00 0.00 H new ATOM 0 HH TYR B 45 -3.742 -5.238 -9.061 1.00 0.00 H new ATOM 679 N PHE B 46 -5.119 -6.867 -2.679 1.00 0.00 N ATOM 680 CA PHE B 46 -6.546 -6.486 -2.925 1.00 0.00 C ATOM 681 C PHE B 46 -6.625 -4.980 -3.131 1.00 0.00 C ATOM 682 O PHE B 46 -6.233 -4.201 -2.285 1.00 0.00 O ATOM 683 CB PHE B 46 -7.405 -6.869 -1.726 1.00 0.00 C ATOM 684 CG PHE B 46 -7.531 -8.374 -1.652 1.00 0.00 C ATOM 685 CD1 PHE B 46 -6.460 -9.145 -1.186 1.00 0.00 C ATOM 686 CD2 PHE B 46 -8.720 -8.998 -2.053 1.00 0.00 C ATOM 687 CE1 PHE B 46 -6.578 -10.538 -1.120 1.00 0.00 C ATOM 688 CE2 PHE B 46 -8.837 -10.391 -1.986 1.00 0.00 C ATOM 689 CZ PHE B 46 -7.766 -11.161 -1.520 1.00 0.00 C ATOM 0 H PHE B 46 -4.660 -6.348 -1.931 1.00 0.00 H new ATOM 0 HA PHE B 46 -6.911 -7.010 -3.808 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -6.958 -6.486 -0.809 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -8.392 -6.415 -1.813 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -5.543 -8.665 -0.877 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -9.546 -8.404 -2.414 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -5.752 -11.133 -0.760 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -9.754 -10.871 -2.294 1.00 0.00 H new ATOM 0 HZ PHE B 46 -7.856 -12.236 -1.469 1.00 0.00 H new ATOM 699 N TYR B 47 -7.135 -4.573 -4.256 1.00 0.00 N ATOM 700 CA TYR B 47 -7.264 -3.116 -4.566 1.00 0.00 C ATOM 701 C TYR B 47 -8.695 -2.829 -5.029 1.00 0.00 C ATOM 702 O TYR B 47 -9.101 -3.237 -6.099 1.00 0.00 O ATOM 703 CB TYR B 47 -6.292 -2.743 -5.684 1.00 0.00 C ATOM 704 CG TYR B 47 -6.358 -1.254 -5.907 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.674 -0.390 -5.045 1.00 0.00 C ATOM 706 CD2 TYR B 47 -7.118 -0.734 -6.962 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.749 0.990 -5.238 1.00 0.00 C ATOM 708 CE2 TYR B 47 -7.190 0.650 -7.157 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.505 1.513 -6.294 1.00 0.00 C ATOM 710 OH TYR B 47 -6.577 2.878 -6.482 1.00 0.00 O ATOM 0 H TYR B 47 -7.475 -5.195 -4.989 1.00 0.00 H new ATOM 0 HA TYR B 47 -7.036 -2.531 -3.675 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.278 -3.040 -5.417 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.549 -3.274 -6.601 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -5.088 -0.791 -4.231 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.649 -1.401 -7.625 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.222 1.656 -4.571 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.773 1.052 -7.972 1.00 0.00 H new ATOM 0 HH TYR B 47 -7.142 3.072 -7.259 1.00 0.00 H new